MMsINC Database Search


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MMsINC code: MMs02298811

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

Oc1ccc(O)cc1CNc1ccccc1

InChI:

InChI=1/C13H13NO2/c15-12-6-7-13(16)10(8-12)9-14-11-4-2-1-3-5-11/h1-8,14-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5319 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.22534	SlogP: 2.9763	Reactive groups: 0

Topological Properties
Globularity: 0.10677	Sterimol/B1: 3.59387	Sterimol/B2: 3.81921	Sterimol/B3: 3.83708
Sterimol/B4: 4.41892	Sterimol/L: 14.1908

Surface and Volume Properties
Accessible surface: 443.598	Positive charged surface: 263.338	Negative charged surface: 180.26	Volume: 212.375
Hydrophobic surface: 332.837	Hydrophilic surface: 110.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.